oxan-2-yl 2-tert-butylpentanoate

C14H26O3 — CID 123458101

IUPACoxan-2-yl 2-tert-butylpentanoate
SMILESCCCC(C(=O)OC1CCCCO1)C(C)(C)C
InChIInChI=1S/C14H26O3/c1-5-8-11(14(2,3)4)13(15)17-12-9-6-7-10-16-12/h11-12H,5-10H2,1-4H3
InChIKeyNHKDPKHJUJXMKC-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.52
Rot. Bonds4

About oxan-2-yl 2-tert-butylpentanoate

oxan-2-yl 2-tert-butylpentanoate (PubChem CID 123458101) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is oxan-2-yl 2-tert-butylpentanoate.

Molecular Properties

Compound Nameoxan-2-yl 2-tert-butylpentanoate
PubChem CID123458101
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameoxan-2-yl 2-tert-butylpentanoate
SMILESCCCC(C(=O)OC1CCCCO1)C(C)(C)C
InChIInChI=1S/C14H26O3/c1-5-8-11(14(2,3)4)13(15)17-12-9-6-7-10-16-12/h11-12H,5-10H2,1-4H3
InChIKeyNHKDPKHJUJXMKC-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

oxan-2-yl butanoate
CID 14932559
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
oxan-2-yl octanoate
CID 23405562
2-(oxan-2-yloxymethyl)pentyl propanoate
CID 138656444
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
2-(2-propylpentoxy)oxane
CID 175998246
2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
(3S)-3-(oxan-2-yloxy)hexan-1-ol
CID 67829431
ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate
CID 22913388
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate
CID 139647454
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2-tert-butylpentanoate?
The IUPAC name of oxan-2-yl 2-tert-butylpentanoate (CID 123458101) is oxan-2-yl 2-tert-butylpentanoate.
What is the SMILES notation for oxan-2-yl 2-tert-butylpentanoate?
The canonical SMILES for oxan-2-yl 2-tert-butylpentanoate is CCCC(C(=O)OC1CCCCO1)C(C)(C)C.
What is the InChIKey of oxan-2-yl 2-tert-butylpentanoate?
The InChIKey is NHKDPKHJUJXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-8-11(14(2,3)4)13(15)17-12-9-6-7-10-16-12/h11-12H,5-10H2,1-4H3.
What are the key properties of oxan-2-yl 2-tert-butylpentanoate?
oxan-2-yl 2-tert-butylpentanoate has a molecular weight of 242.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-tert-butylpentanoate is sourced from PubChem (CID 123458101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).